5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione

C19H8F4O6 — CID 88557732

IUPAC5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(CF)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,8-1-3-10-12(5-8)16(26)28-14(10)24)9-2-4-11-13(6-9)17(27)29-15(11)25/h1-6H,7H2
InChIKeyJNMMMMWIMXIUSE-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.13
Rot. Bonds3

About 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 88557732) has the molecular formula C19H8F4O6 and a molecular weight of 408.26 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID88557732
Molecular FormulaC19H8F4O6
Molecular Weight408.26 g/mol
Exact Mass408.03
IUPAC Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(CF)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,8-1-3-10-12(5-8)16(26)28-14(10)24)9-2-4-11-13(6-9)17(27)29-15(11)25/h1-6H,7H2
InChIKeyJNMMMMWIMXIUSE-UHFFFAOYSA-N
XLogP3.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 88557732) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(CF)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21.
What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is JNMMMMWIMXIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,8-1-3-10-12(5-8)16(26)28-14(10)24)9-2-4-11-13(6-9)17(27)29-15(11)25/h1-6H,7H2.
What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 408.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 88557732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).